2-[(1,3-thiazol-2-yl)amino]acetic acid

• ChemBase ID: 263975
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(nccs1)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1nccs1
• InChI: InChI=1S/C5H6N2O2S/c8-4(9)3-7-5-6-1-2-10-5/h1-2H,3H2,(H,6,7)(H,8,9)
• InChIKey: OVWDBMBPUMMLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-thiazol-2-yl)amino]acetic acid
• IUPAC Traditional name: (1,3-thiazol-2-ylamino)acetic acid
• Synonyms: 2-(1,3-thiazol-2-ylamino)acetic acid

Database IDs

• MDL Number: MFCD00458149
• PubChem SID: 164319885
• PubChem CID: 302150

CALCULATED PROPERTIES

• Acid pKa: 2.7334156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2630645
• LogD (pH = 7.4): -2.8351007
• Log P: -0.7240462
• Molar Refractivity: 37.0181 cm^3
• Polarizability: 13.606131 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 0.498

Product Information

• Purity: 95%